SEQ2FUN

BioLiP

PDB CCD ID: TV2
Number of entries in BioLiP: 1
Chemical formula: C17 H13 N5 O2
InChI: InChI=1S/C17H13N5O2/c18-17-20-16-11-3-1-2-4-12(11)19-15(22(16)21-17)8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H2,18,21)
InChIKey: GPDFQUXFCMBYJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3nc(nn3c(n2)Cc4ccc5c(c4)OCO5)N
ACDLabs 12.01O1c2ccc(cc2OC1)Cc5nc3ccccc3c4nc(nn45)N
CACTVS 3.385Nc1nn2c(Cc3ccc4OCOc4c3)nc5ccccc5c2n1
Name:5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
ChEMBL: CHEMBL3309985
ZINC: ZINC000098209469
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).